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# -*- coding: utf-8 -*-
#
# Copyright (c) 2017, the cclib development team
#
# This file is part of cclib (http://cclib.github.io) and is distributed under
# the terms of the BSD 3-Clause License.
"""Test the CDA method in cclib"""
from __future__ import print_function
import sys
import os
import logging
import unittest
import numpy
sys.path.insert(1, "..")
from ..test_data import getdatafile
from cclib.method import CDA
from cclib.parser import Gaussian
def main(log=True):
data1, logfile1 = getdatafile(Gaussian, "CDA", ["BH3CO-sp.log"])
data2, logfile2 = getdatafile(Gaussian, "CDA", ["BH3.log"])
data3, logfile3 = getdatafile(Gaussian, "CDA", ["CO.log"])
fa = CDA(data1)
if not log:
fa.logger.setLevel(logging.ERROR)
fa.calculate([data2, data3])
return fa
def printResults():
fa = main()
print(" d b r")
print("---------------------------")
spin = 0
for i in range(len(fa.donations[0])):
print("%2i: %7.3f %7.3f %7.3f" % (i,
fa.donations[spin][i],
fa.bdonations[spin][i],
fa.repulsions[spin][i]))
print("---------------------------")
print("T: %7.3f %7.3f %7.3f" % (fa.donations[0].sum(),
fa.bdonations[0].sum(),
fa.repulsions[0].sum()))
print("\n\n")
class CDATest(unittest.TestCase):
def runTest(self):
"""Testing CDA results against Frenking's code"""
fa = main(log=False)
donation = fa.donations[0].sum()
bdonation = fa.bdonations[0].sum()
repulsion = fa.repulsions[0].sum()
self.assertAlmostEqual(donation, 0.181, 3)
self.assertAlmostEqual(bdonation, 0.471, 3)
self.assertAlmostEqual(repulsion, -0.334, 3)
if __name__ == "__main__":
printResults()
unittest.TextTestRunner(verbosity=2).run(unittest.makeSuite(CDATest))
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